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	hartrees
Energy at 0K	-234.293348
Energy at 298.15K	-234.302620
Nuclear repulsion energy	206.914954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3073	3023	0.00
2	A_g	3060	3010	0.00
3	A_g	3054	3003	0.00
4	A_g	2960	2911	0.00
5	A_g	1690	1662	0.00
6	A_g	1475	1450	0.00
7	A_g	1391	1368	0.00
8	A_g	1329	1307	0.00
9	A_g	1295	1273	0.00
10	A_g	1185	1166	0.00
11	A_g	1109	1091	0.00
12	A_g	918	903	0.00
13	A_g	426	419	0.00
14	A_g	325	320	0.00
15	A_u	3008	2959	44.25
16	A_u	1458	1434	13.58
17	A_u	1028	1011	0.57
18	A_u	1003	987	48.78
19	A_u	741	729	6.51
20	A_u	251	247	1.45
21	A_u	168	166	0.01
22	A_u	104	102	1.85
23	B_g	3008	2959	0.00
24	B_g	1458	1434	0.00
25	B_g	1032	1014	0.00
26	B_g	938	922	0.00
27	B_g	829	815	0.00
28	B_g	330	324	0.00
29	B_g	196	192	0.00
30	B_u	3076	3025	113.62
31	B_u	3065	3015	4.08
32	B_u	3054	3003	9.92
33	B_u	2959	2910	94.29
34	B_u	1659	1632	7.09
35	B_u	1469	1445	21.14
36	B_u	1387	1364	7.21
37	B_u	1304	1283	2.32
38	B_u	1237	1216	3.99
39	B_u	1078	1060	1.13
40	B_u	928	913	38.69
41	B_u	529	520	0.05
42	B_u	136	133	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	-3.184	0.000
C2	0.324	3.184	0.000
C3	0.324	0.650	0.000
C4	-0.324	-0.650	0.000
C5	-0.331	1.836	0.000
C6	0.331	-1.836	0.000
H7	-1.424	-3.102	0.000
H8	1.424	3.102	0.000
H9	-0.026	-3.779	0.885
H10	-0.026	-3.779	-0.885
H11	0.026	3.779	0.885
H12	0.026	3.779	-0.885
H13	1.424	0.652	0.000
H14	-1.424	-0.652	0.000
H15	-1.431	1.825	0.000
H16	1.431	-1.825	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4012	3.8885	2.5341	5.0199	1.4990	1.1032	6.5247	1.1072	1.1072	7.0278	7.0278	4.2158	2.7607	5.1305	2.2193
C2	6.4012		2.5341	3.8885	1.4990	5.0199	6.5247	1.1032	7.0278	7.0278	1.1072	1.1072	2.7607	4.2158	2.2193	5.1305
C3	3.8885	2.5341		1.4523	1.3543	2.4858	4.1391	2.6876	4.5301	4.5301	3.2652	3.2652	1.1006	2.1795	2.1119	2.7119
C4	2.5341	3.8885	1.4523		2.4858	1.3543	2.6876	4.1391	3.2652	3.2652	4.5301	4.5301	2.1795	1.1006	2.7119	2.1119
C5	5.0199	1.4990	1.3543	2.4858		3.7307	5.0574	2.1641	5.6922	5.6922	2.1649	2.1649	2.1168	2.7176	1.1001	4.0631
C6	1.4990	5.0199	2.4858	1.3543	3.7307		2.1641	5.0574	2.1649	2.1649	5.6922	5.6922	2.7176	2.1168	4.0631	1.1001
H7	1.1032	6.5247	4.1391	2.6876	5.0574	2.1641		6.8266	1.7876	1.7876	7.0876	7.0876	4.7124	2.4499	4.9275	3.1274
H8	6.5247	1.1032	2.6876	4.1391	2.1641	5.0574	6.8266		7.0876	7.0876	1.7876	1.7876	2.4499	4.7124	3.1274	4.9275
H9	1.1072	7.0278	4.5301	3.2652	5.6922	2.1649	1.7876	7.0876		1.7703	7.5580	7.7625	4.7457	3.5375	5.8452	2.5928
H10	1.1072	7.0278	4.5301	3.2652	5.6922	2.1649	1.7876	7.0876	1.7703		7.7625	7.5580	4.7457	3.5375	5.8452	2.5928
H11	7.0278	1.1072	3.2652	4.5301	2.1649	5.6922	7.0876	1.7876	7.5580	7.7625		1.7703	3.5375	4.7457	2.5928	5.8452
H12	7.0278	1.1072	3.2652	4.5301	2.1649	5.6922	7.0876	1.7876	7.7625	7.5580	1.7703		3.5375	4.7457	2.5928	5.8452
H13	4.2158	2.7607	1.1006	2.1795	2.1168	2.7176	4.7124	2.4499	4.7457	4.7457	3.5375	3.5375		3.1327	3.0868	2.4777
H14	2.7607	4.2158	2.1795	1.1006	2.7176	2.1168	2.4499	4.7124	3.5375	3.5375	4.7457	4.7457	3.1327		2.4777	3.0868
H15	5.1305	2.2193	2.1119	2.7119	1.1001	4.0631	4.9275	3.1274	5.8452	5.8452	2.5928	2.5928	3.0868	2.4777		4.6390
H16	2.2193	5.1305	2.7119	2.1119	4.0631	1.1001	3.1274	4.9275	2.5928	2.5928	5.8452	5.8452	2.4777	3.0868	4.6390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.204	C1	C6	H16	116.435
C2	C5	C3	125.204	C2	C5	H15	116.435
C3	C4	C6	124.639	C3	C4	H14	116.574
C3	C5	H15	118.361	C4	C3	C5	124.639
C4	C3	H13	116.574	C4	C6	H16	118.361
C5	C2	H8	111.631	C5	C2	H11	111.454
C5	C2	H12	111.454	C5	C3	H13	118.786
C6	C1	H7	111.631	C6	C1	H9	111.454
C6	C1	H10	111.454	C6	C4	H14	118.786
H7	C1	H9	107.945	H7	C1	H10	107.945
H8	C2	H11	107.945	H8	C2	H12	107.945
H9	C1	H10	106.162	H11	C2	H12	106.162

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.536
2	C	-0.536
3	C	-0.108
4	C	-0.108
5	C	-0.116
6	C	-0.116
7	H	0.166
8	H	0.166
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171
13	H	0.121
14	H	0.121
15	H	0.130
16	H	0.130

	x	y	z
x	8.777	-0.936	0.000
y	-0.936	19.286	0.000
z	0.000	0.000	5.441

<r²>	293.115
(<r²>)^1/2	17.121

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,E)-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)